USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 12 HIS : no HD1:sc= -1.87 K(o=-4,f=-15!) USER MOD Set 1.2: A 27 MET CE :methyl -122:sc= -2.21 (180deg=-5.91!) USER MOD Set 1.3: A 30 THR OG1 : rot 50:sc= 0.11 USER MOD Single : A 1 ILE N :NH3+ 165:sc= -0.241 (180deg=-0.529) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -138:sc= -1.23 (180deg=-3.82!) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.251 K(o=-0.25,f=-2.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 36 ASN : amide:sc= -0.383 X(o=-0.38,f=-0.0035) USER MOD Single : A 37 GLN : amide:sc= -3.29 K(o=-3.3,f=-4.2!) USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= -1.02 (180deg=-1.4) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.375 11.899 -9.518 1.00 0.00 N ATOM 2 CA ILE A 1 3.570 11.943 -8.636 1.00 0.00 C ATOM 3 C ILE A 1 3.805 10.596 -7.963 1.00 0.00 C ATOM 4 O ILE A 1 2.924 10.068 -7.283 1.00 0.00 O ATOM 5 CB ILE A 1 3.425 13.024 -7.550 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.066 12.905 -6.858 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.598 14.410 -8.154 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.855 13.923 -5.759 1.00 0.00 C ATOM 0 H1 ILE A 1 2.087 12.868 -9.761 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.605 11.378 -10.388 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.596 11.420 -9.023 1.00 0.00 H new ATOM 0 HA ILE A 1 4.423 12.185 -9.270 1.00 0.00 H new ATOM 0 HB ILE A 1 4.206 12.874 -6.804 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.278 13.017 -7.602 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.968 11.904 -6.438 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.493 15.163 -7.373 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.588 14.490 -8.604 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.838 14.571 -8.918 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.871 13.779 -5.313 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.621 13.797 -4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.921 14.928 -6.176 1.00 0.00 H new HETATM 22 N MED A 2 4.999 10.045 -8.153 1.00 0.00 N HETATM 23 CA MED A 2 5.350 8.758 -7.564 1.00 0.00 C HETATM 24 C MED A 2 5.262 7.642 -8.600 1.00 0.00 C HETATM 25 O MED A 2 6.096 7.550 -9.501 1.00 0.00 O HETATM 26 CB MED A 2 6.761 8.814 -6.970 1.00 0.00 C HETATM 27 CG MED A 2 6.798 8.577 -5.470 1.00 0.00 C HETATM 28 SD MED A 2 8.476 8.377 -4.840 1.00 0.00 S HETATM 29 CE MED A 2 8.269 8.920 -3.146 1.00 0.00 C HETATM 0 HG3 MED A 2 6.321 9.415 -4.962 1.00 0.00 H new HETATM 0 HG2 MED A 2 6.216 7.686 -5.232 1.00 0.00 H new HETATM 0 HE3 MED A 2 9.223 8.854 -2.624 1.00 0.00 H new HETATM 0 HE2 MED A 2 7.920 9.953 -3.135 1.00 0.00 H new HETATM 0 HE1 MED A 2 7.538 8.284 -2.647 1.00 0.00 H new HETATM 0 HB3 MED A 2 7.384 8.068 -7.463 1.00 0.00 H new HETATM 0 HB2 MED A 2 7.199 9.788 -7.187 1.00 0.00 H new HETATM 0 HA MED A 2 4.637 8.543 -6.768 1.00 0.00 H new ATOM 39 N PHE A 3 4.246 6.796 -8.466 1.00 0.00 N ATOM 40 CA PHE A 3 4.048 5.685 -9.390 1.00 0.00 C ATOM 41 C PHE A 3 2.989 6.028 -10.434 1.00 0.00 C ATOM 42 O PHE A 3 3.290 6.148 -11.622 1.00 0.00 O ATOM 43 CB PHE A 3 3.640 4.425 -8.627 1.00 0.00 C ATOM 44 CG PHE A 3 4.585 4.062 -7.516 1.00 0.00 C ATOM 45 CD1 PHE A 3 5.888 3.682 -7.794 1.00 0.00 C ATOM 46 CD2 PHE A 3 4.168 4.103 -6.195 1.00 0.00 C ATOM 47 CE1 PHE A 3 6.759 3.348 -6.773 1.00 0.00 C ATOM 48 CE2 PHE A 3 5.035 3.770 -5.171 1.00 0.00 C ATOM 49 CZ PHE A 3 6.332 3.392 -5.461 1.00 0.00 C ATOM 0 H PHE A 3 3.547 6.859 -7.726 1.00 0.00 H new ATOM 0 HA PHE A 3 4.992 5.500 -9.903 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.642 4.569 -8.212 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.577 3.591 -9.326 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.227 3.646 -8.819 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.155 4.398 -5.963 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.772 3.053 -7.002 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.699 3.805 -4.145 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.011 3.131 -4.662 1.00 0.00 H new ATOM 59 N PHE A 4 1.750 6.184 -9.982 1.00 0.00 N ATOM 60 CA PHE A 4 0.646 6.513 -10.876 1.00 0.00 C ATOM 61 C PHE A 4 -0.566 7.000 -10.088 1.00 0.00 C ATOM 62 O PHE A 4 -1.710 6.780 -10.487 1.00 0.00 O ATOM 63 CB PHE A 4 0.264 5.295 -11.719 1.00 0.00 C ATOM 64 CG PHE A 4 1.001 5.214 -13.025 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.730 6.111 -14.045 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.964 4.239 -13.232 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.406 6.038 -15.249 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.644 4.162 -14.434 1.00 0.00 C ATOM 69 CZ PHE A 4 2.365 5.062 -15.443 1.00 0.00 C ATOM 0 H PHE A 4 1.485 6.088 -9.002 1.00 0.00 H new ATOM 0 HA PHE A 4 0.974 7.315 -11.537 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.459 4.390 -11.144 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.808 5.322 -11.917 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.018 6.876 -13.898 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.186 3.532 -12.446 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.185 6.743 -16.037 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.393 3.398 -14.583 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.895 5.003 -16.382 1.00 0.00 H new ATOM 79 N GLU A 5 -0.307 7.664 -8.965 1.00 0.00 N ATOM 80 CA GLU A 5 -1.377 8.183 -8.121 1.00 0.00 C ATOM 81 C GLU A 5 -2.267 7.052 -7.616 1.00 0.00 C ATOM 82 O GLU A 5 -3.299 6.746 -8.214 1.00 0.00 O ATOM 83 CB GLU A 5 -2.216 9.204 -8.891 1.00 0.00 C ATOM 84 CG GLU A 5 -3.210 9.956 -8.022 1.00 0.00 C ATOM 85 CD GLU A 5 -3.812 11.155 -8.729 1.00 0.00 C ATOM 86 OE1 GLU A 5 -4.748 10.962 -9.533 1.00 0.00 O ATOM 87 OE2 GLU A 5 -3.346 12.286 -8.480 1.00 0.00 O ATOM 0 H GLU A 5 0.633 7.855 -8.619 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.921 8.675 -7.262 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.550 9.921 -9.370 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.757 8.691 -9.686 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.008 9.278 -7.720 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.712 10.288 -7.111 1.00 0.00 H new ATOM 94 N MET A 6 -1.861 6.433 -6.511 1.00 0.00 N ATOM 95 CA MET A 6 -2.622 5.334 -5.927 1.00 0.00 C ATOM 96 C MET A 6 -3.606 5.848 -4.881 1.00 0.00 C ATOM 97 O MET A 6 -3.472 6.966 -4.383 1.00 0.00 O ATOM 98 CB MET A 6 -1.677 4.312 -5.294 1.00 0.00 C ATOM 99 CG MET A 6 -0.958 3.437 -6.309 1.00 0.00 C ATOM 100 SD MET A 6 0.284 2.373 -5.551 1.00 0.00 S ATOM 101 CE MET A 6 -0.338 0.754 -5.998 1.00 0.00 C ATOM 0 H MET A 6 -1.010 6.674 -6.003 1.00 0.00 H new ATOM 0 HA MET A 6 -3.187 4.852 -6.725 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.937 4.839 -4.692 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.245 3.675 -4.616 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.688 2.820 -6.833 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.481 4.071 -7.056 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.247 0.081 -5.145 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.386 0.834 -6.287 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.240 0.360 -6.834 1.00 0.00 H new ATOM 111 N GLN A 7 -4.595 5.024 -4.552 1.00 0.00 N ATOM 112 CA GLN A 7 -5.603 5.392 -3.565 1.00 0.00 C ATOM 113 C GLN A 7 -5.465 4.544 -2.304 1.00 0.00 C ATOM 114 O GLN A 7 -4.529 3.755 -2.174 1.00 0.00 O ATOM 115 CB GLN A 7 -7.006 5.226 -4.155 1.00 0.00 C ATOM 116 CG GLN A 7 -7.565 6.502 -4.760 1.00 0.00 C ATOM 117 CD GLN A 7 -9.027 6.376 -5.139 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.604 5.290 -5.083 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.637 7.490 -5.528 1.00 0.00 N ATOM 0 H GLN A 7 -4.720 4.095 -4.955 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.450 6.437 -3.296 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.980 4.451 -4.921 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.681 4.878 -3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.447 7.319 -4.048 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.985 6.764 -5.645 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.121 8.369 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.621 7.466 -5.795 1.00 0.00 H new ATOM 128 N ALA A 8 -6.402 4.712 -1.377 1.00 0.00 N ATOM 129 CA ALA A 8 -6.383 3.962 -0.128 1.00 0.00 C ATOM 130 C ALA A 8 -7.086 2.618 -0.283 1.00 0.00 C ATOM 131 O ALA A 8 -8.183 2.540 -0.837 1.00 0.00 O ATOM 132 CB ALA A 8 -7.029 4.773 0.985 1.00 0.00 C ATOM 0 H ALA A 8 -7.184 5.361 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.343 3.769 0.135 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.008 4.200 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.480 5.705 1.122 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.063 4.996 0.720 1.00 0.00 H new ATOM 138 N CYS A 9 -6.447 1.562 0.212 1.00 0.00 N ATOM 139 CA CYS A 9 -7.010 0.218 0.131 1.00 0.00 C ATOM 140 C CYS A 9 -8.375 0.159 0.806 1.00 0.00 C ATOM 141 O CYS A 9 -9.250 -0.598 0.393 1.00 0.00 O ATOM 142 CB CYS A 9 -6.065 -0.789 0.787 1.00 0.00 C ATOM 143 SG CYS A 9 -6.469 -2.530 0.434 1.00 0.00 S ATOM 0 H CYS A 9 -5.539 1.611 0.674 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.133 -0.036 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.048 -0.588 0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.080 -0.635 1.866 1.00 0.00 H new ATOM 148 N TRP A 10 -8.547 0.966 1.845 1.00 0.00 N ATOM 149 CA TRP A 10 -9.812 1.007 2.577 1.00 0.00 C ATOM 150 C TRP A 10 -10.848 1.827 1.815 1.00 0.00 C ATOM 151 O TRP A 10 -12.051 1.600 1.942 1.00 0.00 O ATOM 152 CB TRP A 10 -9.633 1.587 3.992 1.00 0.00 C ATOM 153 CG TRP A 10 -8.291 2.196 4.254 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.103 1.552 4.454 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.014 3.586 4.348 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.102 2.472 4.662 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.641 3.732 4.602 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.808 4.717 4.238 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.042 4.980 4.747 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.222 5.960 4.382 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.848 6.084 4.634 1.00 0.00 C ATOM 0 H TRP A 10 -7.831 1.600 2.201 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.162 -0.021 2.671 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.399 2.344 4.159 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.805 0.794 4.719 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.970 0.480 4.449 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.120 2.253 4.833 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.867 4.628 4.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.984 5.075 4.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.831 6.848 4.299 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.416 7.068 4.741 1.00 0.00 H new ATOM 172 N SER A 11 -10.372 2.784 1.023 1.00 0.00 N ATOM 173 CA SER A 11 -11.255 3.641 0.242 1.00 0.00 C ATOM 174 C SER A 11 -12.170 2.814 -0.659 1.00 0.00 C ATOM 175 O SER A 11 -13.343 3.143 -0.836 1.00 0.00 O ATOM 176 CB SER A 11 -10.432 4.616 -0.603 1.00 0.00 C ATOM 177 OG SER A 11 -10.815 5.958 -0.351 1.00 0.00 O ATOM 0 H SER A 11 -9.379 2.985 0.906 1.00 0.00 H new ATOM 0 HA SER A 11 -11.878 4.205 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.372 4.489 -0.382 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.566 4.389 -1.661 1.00 0.00 H new ATOM 0 HG SER A 11 -10.274 6.562 -0.901 1.00 0.00 H new ATOM 183 N HIS A 12 -11.626 1.742 -1.225 1.00 0.00 N ATOM 184 CA HIS A 12 -12.395 0.872 -2.109 1.00 0.00 C ATOM 185 C HIS A 12 -12.678 -0.481 -1.455 1.00 0.00 C ATOM 186 O HIS A 12 -13.094 -1.427 -2.125 1.00 0.00 O ATOM 187 CB HIS A 12 -11.650 0.667 -3.428 1.00 0.00 C ATOM 188 CG HIS A 12 -10.343 -0.046 -3.275 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.192 -1.399 -3.499 1.00 0.00 N ATOM 190 CD2 HIS A 12 -9.120 0.412 -2.918 1.00 0.00 C ATOM 191 CE1 HIS A 12 -8.935 -1.741 -3.286 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.263 -0.661 -2.933 1.00 0.00 N ATOM 0 H HIS A 12 -10.657 1.455 -1.088 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.350 1.359 -2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.285 0.101 -4.110 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.472 1.638 -3.890 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.866 1.431 -2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.526 -2.736 -3.384 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.269 -0.629 -2.708 1.00 0.00 H new ATOM 201 N SER A 13 -12.455 -0.570 -0.146 1.00 0.00 N ATOM 202 CA SER A 13 -12.692 -1.809 0.589 1.00 0.00 C ATOM 203 C SER A 13 -11.912 -2.971 -0.020 1.00 0.00 C ATOM 204 O SER A 13 -12.445 -3.735 -0.825 1.00 0.00 O ATOM 205 CB SER A 13 -14.186 -2.137 0.607 1.00 0.00 C ATOM 206 OG SER A 13 -14.816 -1.591 1.753 1.00 0.00 O ATOM 0 H SER A 13 -12.111 0.201 0.427 1.00 0.00 H new ATOM 0 HA SER A 13 -12.344 -1.663 1.612 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.658 -1.744 -0.293 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.324 -3.218 0.593 1.00 0.00 H new ATOM 0 HG SER A 13 -15.770 -1.814 1.739 1.00 0.00 H new ATOM 212 N GLY A 14 -10.649 -3.098 0.372 1.00 0.00 N ATOM 213 CA GLY A 14 -9.815 -4.169 -0.139 1.00 0.00 C ATOM 214 C GLY A 14 -9.264 -5.044 0.968 1.00 0.00 C ATOM 215 O GLY A 14 -9.815 -5.080 2.069 1.00 0.00 O ATOM 0 H GLY A 14 -10.187 -2.477 1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.396 -4.782 -0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.989 -3.743 -0.709 1.00 0.00 H new ATOM 219 N VAL A 15 -8.176 -5.751 0.682 1.00 0.00 N ATOM 220 CA VAL A 15 -7.561 -6.628 1.672 1.00 0.00 C ATOM 221 C VAL A 15 -6.039 -6.554 1.610 1.00 0.00 C ATOM 222 O VAL A 15 -5.452 -6.515 0.529 1.00 0.00 O ATOM 223 CB VAL A 15 -7.995 -8.093 1.475 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.586 -8.936 2.674 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.496 -8.181 1.238 1.00 0.00 C ATOM 0 H VAL A 15 -7.704 -5.735 -0.222 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.900 -6.281 2.648 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.490 -8.486 0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.901 -9.968 2.518 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.503 -8.901 2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.061 -8.544 3.573 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.782 -9.224 1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.025 -7.769 2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.757 -7.613 0.345 1.00 0.00 H new ATOM 235 N CYS A 16 -5.405 -6.545 2.778 1.00 0.00 N ATOM 236 CA CYS A 16 -3.951 -6.485 2.861 1.00 0.00 C ATOM 237 C CYS A 16 -3.372 -7.874 3.103 1.00 0.00 C ATOM 238 O CYS A 16 -3.354 -8.360 4.233 1.00 0.00 O ATOM 239 CB CYS A 16 -3.517 -5.537 3.981 1.00 0.00 C ATOM 240 SG CYS A 16 -3.830 -3.776 3.634 1.00 0.00 S ATOM 0 H CYS A 16 -5.877 -6.579 3.682 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.571 -6.106 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.038 -5.813 4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.452 -5.675 4.166 1.00 0.00 H new ATOM 245 N ARG A 17 -2.908 -8.511 2.034 1.00 0.00 N ATOM 246 CA ARG A 17 -2.335 -9.850 2.134 1.00 0.00 C ATOM 247 C ARG A 17 -0.884 -9.867 1.667 1.00 0.00 C ATOM 248 O ARG A 17 -0.433 -8.956 0.979 1.00 0.00 O ATOM 249 CB ARG A 17 -3.162 -10.841 1.316 1.00 0.00 C ATOM 250 CG ARG A 17 -4.602 -10.951 1.786 1.00 0.00 C ATOM 251 CD ARG A 17 -4.766 -12.049 2.825 1.00 0.00 C ATOM 252 NE ARG A 17 -6.029 -11.933 3.548 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.200 -12.340 3.065 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.274 -12.889 1.859 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.302 -12.197 3.789 1.00 0.00 N ATOM 0 H ARG A 17 -2.917 -8.124 1.090 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.356 -10.147 3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.151 -10.537 0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.694 -11.824 1.367 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.922 -9.998 2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.250 -11.156 0.933 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.716 -13.022 2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.938 -12.005 3.532 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.013 -11.515 4.478 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.430 -13.001 1.297 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.175 -13.199 1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.252 -11.775 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.200 -12.509 3.419 1.00 0.00 H new ATOM 269 N ASP A 18 -0.157 -10.911 2.050 1.00 0.00 N ATOM 270 CA ASP A 18 1.243 -11.044 1.678 1.00 0.00 C ATOM 271 C ASP A 18 1.412 -11.057 0.164 1.00 0.00 C ATOM 272 O ASP A 18 0.687 -11.749 -0.550 1.00 0.00 O ATOM 273 CB ASP A 18 1.834 -12.319 2.282 1.00 0.00 C ATOM 274 CG ASP A 18 1.728 -12.346 3.794 1.00 0.00 C ATOM 275 OD1 ASP A 18 0.674 -12.776 4.309 1.00 0.00 O ATOM 276 OD2 ASP A 18 2.700 -11.938 4.464 1.00 0.00 O ATOM 0 H ASP A 18 -0.517 -11.678 2.619 1.00 0.00 H new ATOM 0 HA ASP A 18 1.778 -10.180 2.073 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.319 -13.186 1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.881 -12.403 1.992 1.00 0.00 H new ATOM 281 N LYS A 19 2.378 -10.283 -0.313 1.00 0.00 N ATOM 282 CA LYS A 19 2.660 -10.192 -1.742 1.00 0.00 C ATOM 283 C LYS A 19 2.986 -11.560 -2.332 1.00 0.00 C ATOM 284 O LYS A 19 2.862 -11.769 -3.540 1.00 0.00 O ATOM 285 CB LYS A 19 3.819 -9.227 -1.993 1.00 0.00 C ATOM 286 CG LYS A 19 5.090 -9.597 -1.247 1.00 0.00 C ATOM 287 CD LYS A 19 6.052 -8.420 -1.167 1.00 0.00 C ATOM 288 CE LYS A 19 7.436 -8.860 -0.720 1.00 0.00 C ATOM 289 NZ LYS A 19 8.512 -8.174 -1.488 1.00 0.00 N ATOM 0 H LYS A 19 2.983 -9.706 0.271 1.00 0.00 H new ATOM 0 HA LYS A 19 1.764 -9.814 -2.235 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.031 -9.197 -3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.515 -8.222 -1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.838 -9.932 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.577 -10.433 -1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.120 -7.938 -2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.663 -7.677 -0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.558 -8.650 0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.532 -9.939 -0.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.440 -8.502 -1.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.411 -8.395 -2.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.437 -7.146 -1.349 1.00 0.00 H new ATOM 303 N SER A 20 3.401 -12.491 -1.479 1.00 0.00 N ATOM 304 CA SER A 20 3.741 -13.836 -1.927 1.00 0.00 C ATOM 305 C SER A 20 2.536 -14.770 -1.835 1.00 0.00 C ATOM 306 O SER A 20 2.688 -15.992 -1.818 1.00 0.00 O ATOM 307 CB SER A 20 4.898 -14.392 -1.094 1.00 0.00 C ATOM 308 OG SER A 20 5.978 -14.791 -1.921 1.00 0.00 O ATOM 0 H SER A 20 3.510 -12.339 -0.476 1.00 0.00 H new ATOM 0 HA SER A 20 4.046 -13.776 -2.972 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.238 -13.635 -0.387 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.552 -15.243 -0.507 1.00 0.00 H new ATOM 0 HG SER A 20 6.705 -15.141 -1.364 1.00 0.00 H new ATOM 314 N GLU A 21 1.340 -14.191 -1.774 1.00 0.00 N ATOM 315 CA GLU A 21 0.124 -14.955 -1.686 1.00 0.00 C ATOM 316 C GLU A 21 -0.381 -15.321 -3.075 1.00 0.00 C ATOM 317 O GLU A 21 -0.468 -14.475 -3.965 1.00 0.00 O ATOM 318 CB GLU A 21 -0.925 -14.147 -0.929 1.00 0.00 C ATOM 319 CG GLU A 21 -2.291 -14.778 -0.951 1.00 0.00 C ATOM 320 CD GLU A 21 -3.095 -14.488 0.302 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.996 -15.277 1.266 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.822 -13.473 0.319 1.00 0.00 O ATOM 0 H GLU A 21 1.199 -13.181 -1.785 1.00 0.00 H new ATOM 0 HA GLU A 21 0.321 -15.882 -1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.604 -14.027 0.106 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.986 -13.148 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.839 -14.415 -1.821 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.186 -15.857 -1.068 1.00 0.00 H new ATOM 329 N ARG A 22 -0.700 -16.589 -3.244 1.00 0.00 N ATOM 330 CA ARG A 22 -1.189 -17.102 -4.517 1.00 0.00 C ATOM 331 C ARG A 22 -2.716 -17.046 -4.604 1.00 0.00 C ATOM 332 O ARG A 22 -3.294 -17.358 -5.644 1.00 0.00 O ATOM 333 CB ARG A 22 -0.710 -18.541 -4.709 1.00 0.00 C ATOM 334 CG ARG A 22 0.394 -18.679 -5.746 1.00 0.00 C ATOM 335 CD ARG A 22 -0.048 -19.532 -6.924 1.00 0.00 C ATOM 336 NE ARG A 22 1.052 -20.319 -7.475 1.00 0.00 N ATOM 337 CZ ARG A 22 1.953 -19.840 -8.332 1.00 0.00 C ATOM 338 NH1 ARG A 22 1.892 -18.576 -8.734 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.918 -20.628 -8.786 1.00 0.00 N ATOM 0 H ARG A 22 -0.630 -17.293 -2.509 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.789 -16.469 -5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.352 -18.927 -3.755 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.556 -19.161 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.686 -17.691 -6.101 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.275 -19.125 -5.284 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.848 -20.201 -6.607 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.459 -18.889 -7.703 1.00 0.00 H new ATOM 0 HE ARG A 22 1.136 -21.294 -7.187 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.152 -17.965 -8.387 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.585 -18.216 -9.390 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.970 -21.599 -8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.608 -20.263 -9.442 1.00 0.00 H new ATOM 353 N ASN A 23 -3.364 -16.656 -3.510 1.00 0.00 N ATOM 354 CA ASN A 23 -4.820 -16.571 -3.478 1.00 0.00 C ATOM 355 C ASN A 23 -5.284 -15.132 -3.272 1.00 0.00 C ATOM 356 O ASN A 23 -6.050 -14.840 -2.353 1.00 0.00 O ATOM 357 CB ASN A 23 -5.376 -17.465 -2.366 1.00 0.00 C ATOM 358 CG ASN A 23 -6.644 -18.185 -2.783 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.101 -18.053 -3.919 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.219 -18.952 -1.864 1.00 0.00 N ATOM 0 H ASN A 23 -2.906 -16.395 -2.637 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.199 -16.916 -4.440 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.622 -18.199 -2.082 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.579 -16.859 -1.483 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.074 -19.461 -2.087 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.805 -19.032 -0.935 1.00 0.00 H new ATOM 367 N CYS A 24 -4.816 -14.235 -4.134 1.00 0.00 N ATOM 368 CA CYS A 24 -5.188 -12.828 -4.046 1.00 0.00 C ATOM 369 C CYS A 24 -5.183 -12.172 -5.423 1.00 0.00 C ATOM 370 O CYS A 24 -4.467 -12.604 -6.325 1.00 0.00 O ATOM 371 CB CYS A 24 -4.233 -12.085 -3.108 1.00 0.00 C ATOM 372 SG CYS A 24 -5.059 -11.271 -1.702 1.00 0.00 S ATOM 0 H CYS A 24 -4.180 -14.457 -4.900 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.200 -12.771 -3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.495 -12.790 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.689 -11.334 -3.681 1.00 0.00 H new ATOM 377 N LYS A 25 -5.986 -11.124 -5.571 1.00 0.00 N ATOM 378 CA LYS A 25 -6.076 -10.399 -6.834 1.00 0.00 C ATOM 379 C LYS A 25 -5.521 -8.985 -6.684 1.00 0.00 C ATOM 380 O LYS A 25 -6.262 -8.048 -6.386 1.00 0.00 O ATOM 381 CB LYS A 25 -7.528 -10.340 -7.309 1.00 0.00 C ATOM 382 CG LYS A 25 -7.669 -10.226 -8.820 1.00 0.00 C ATOM 383 CD LYS A 25 -8.289 -11.477 -9.420 1.00 0.00 C ATOM 384 CE LYS A 25 -7.550 -11.922 -10.671 1.00 0.00 C ATOM 385 NZ LYS A 25 -8.304 -12.966 -11.420 1.00 0.00 N ATOM 0 H LYS A 25 -6.585 -10.757 -4.831 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.480 -10.931 -7.576 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.049 -11.235 -6.970 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.021 -9.488 -6.841 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.285 -9.361 -9.064 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.689 -10.055 -9.266 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.275 -12.280 -8.683 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.334 -11.285 -9.663 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.381 -11.061 -11.318 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.570 -12.310 -10.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.766 -13.243 -12.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.443 -13.798 -10.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.230 -12.588 -11.706 1.00 0.00 H new ATOM 399 N PRO A 26 -4.202 -8.813 -6.886 1.00 0.00 N ATOM 400 CA PRO A 26 -3.548 -7.506 -6.767 1.00 0.00 C ATOM 401 C PRO A 26 -4.250 -6.428 -7.586 1.00 0.00 C ATOM 402 O PRO A 26 -4.257 -6.472 -8.815 1.00 0.00 O ATOM 403 CB PRO A 26 -2.143 -7.760 -7.315 1.00 0.00 C ATOM 404 CG PRO A 26 -1.906 -9.212 -7.090 1.00 0.00 C ATOM 405 CD PRO A 26 -3.246 -9.880 -7.238 1.00 0.00 C ATOM 0 HA PRO A 26 -3.561 -7.138 -5.741 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.079 -7.508 -8.374 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.400 -7.153 -6.797 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.192 -9.607 -7.812 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.489 -9.390 -6.099 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.404 -10.242 -8.254 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.342 -10.740 -6.575 1.00 0.00 H new ATOM 413 N MET A 27 -4.837 -5.457 -6.893 1.00 0.00 N ATOM 414 CA MET A 27 -5.538 -4.363 -7.554 1.00 0.00 C ATOM 415 C MET A 27 -4.697 -3.091 -7.532 1.00 0.00 C ATOM 416 O MET A 27 -4.252 -2.650 -6.473 1.00 0.00 O ATOM 417 CB MET A 27 -6.886 -4.109 -6.877 1.00 0.00 C ATOM 418 CG MET A 27 -8.037 -4.880 -7.505 1.00 0.00 C ATOM 419 SD MET A 27 -9.647 -4.178 -7.097 1.00 0.00 S ATOM 420 CE MET A 27 -9.891 -4.826 -5.446 1.00 0.00 C ATOM 0 H MET A 27 -4.841 -5.406 -5.874 1.00 0.00 H new ATOM 0 HA MET A 27 -5.710 -4.648 -8.592 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.811 -4.379 -5.824 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.109 -3.043 -6.918 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.914 -4.891 -8.588 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.001 -5.916 -7.169 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.813 -5.407 -5.416 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.050 -5.465 -5.178 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.959 -4.000 -4.738 1.00 0.00 H new ATOM 430 N ALA A 28 -4.483 -2.508 -8.706 1.00 0.00 N ATOM 431 CA ALA A 28 -3.694 -1.287 -8.819 1.00 0.00 C ATOM 432 C ALA A 28 -4.454 -0.089 -8.259 1.00 0.00 C ATOM 433 O ALA A 28 -5.467 -0.247 -7.579 1.00 0.00 O ATOM 434 CB ALA A 28 -3.309 -1.042 -10.271 1.00 0.00 C ATOM 0 H ALA A 28 -4.844 -2.861 -9.592 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.785 -1.413 -8.230 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.720 -0.127 -10.342 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.720 -1.882 -10.638 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.211 -0.940 -10.874 1.00 0.00 H new ATOM 440 N TRP A 29 -3.958 1.111 -8.555 1.00 0.00 N ATOM 441 CA TRP A 29 -4.586 2.343 -8.092 1.00 0.00 C ATOM 442 C TRP A 29 -4.963 2.255 -6.614 1.00 0.00 C ATOM 443 O TRP A 29 -6.009 2.756 -6.200 1.00 0.00 O ATOM 444 CB TRP A 29 -5.825 2.654 -8.931 1.00 0.00 C ATOM 445 CG TRP A 29 -5.764 2.107 -10.325 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.651 1.248 -10.908 1.00 0.00 C ATOM 447 CD2 TRP A 29 -4.762 2.381 -11.311 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.263 0.972 -12.197 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.106 1.655 -12.468 1.00 0.00 C ATOM 450 CE3 TRP A 29 -3.609 3.170 -11.329 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.336 1.695 -13.628 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -2.846 3.209 -12.482 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.214 2.476 -13.617 1.00 0.00 C ATOM 0 H TRP A 29 -3.119 1.254 -9.116 1.00 0.00 H new ATOM 0 HA TRP A 29 -3.862 3.150 -8.208 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.703 2.248 -8.429 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.957 3.735 -8.980 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.529 0.844 -10.426 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -6.756 0.359 -12.846 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.319 3.739 -10.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -4.615 1.129 -14.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.952 3.814 -12.507 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -2.598 2.529 -14.503 1.00 0.00 H new ATOM 464 N THR A 30 -4.103 1.618 -5.825 1.00 0.00 N ATOM 465 CA THR A 30 -4.348 1.468 -4.396 1.00 0.00 C ATOM 466 C THR A 30 -3.185 0.755 -3.714 1.00 0.00 C ATOM 467 O THR A 30 -2.547 -0.118 -4.302 1.00 0.00 O ATOM 468 CB THR A 30 -5.645 0.693 -4.156 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.890 0.543 -2.769 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.639 -0.688 -4.773 1.00 0.00 C ATOM 0 H THR A 30 -3.232 1.198 -6.151 1.00 0.00 H new ATOM 0 HA THR A 30 -4.443 2.465 -3.965 1.00 0.00 H new ATOM 0 HB THR A 30 -6.427 1.283 -4.633 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.809 1.414 -2.326 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.588 -1.183 -4.566 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.501 -0.604 -5.851 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.824 -1.273 -4.348 1.00 0.00 H new ATOM 478 N TYR A 31 -2.916 1.133 -2.469 1.00 0.00 N ATOM 479 CA TYR A 31 -1.831 0.529 -1.704 1.00 0.00 C ATOM 480 C TYR A 31 -2.266 0.261 -0.267 1.00 0.00 C ATOM 481 O TYR A 31 -3.300 0.754 0.181 1.00 0.00 O ATOM 482 CB TYR A 31 -0.601 1.438 -1.717 1.00 0.00 C ATOM 483 CG TYR A 31 -0.848 2.803 -1.116 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.014 2.960 0.254 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.914 3.934 -1.919 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.238 4.206 0.807 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.138 5.184 -1.374 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.300 5.314 -0.010 1.00 0.00 C ATOM 489 OH TYR A 31 -1.523 6.558 0.536 1.00 0.00 O ATOM 0 H TYR A 31 -3.434 1.855 -1.968 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.574 -0.422 -2.171 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.206 0.950 -1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.261 1.560 -2.745 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.967 2.094 0.897 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.788 3.835 -2.987 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.364 4.311 1.874 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.186 6.054 -2.012 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.537 7.230 -0.177 1.00 0.00 H new ATOM 499 N CYS A 32 -1.469 -0.525 0.450 1.00 0.00 N ATOM 500 CA CYS A 32 -1.775 -0.860 1.837 1.00 0.00 C ATOM 501 C CYS A 32 -0.851 -0.118 2.793 1.00 0.00 C ATOM 502 O CYS A 32 0.227 0.339 2.408 1.00 0.00 O ATOM 503 CB CYS A 32 -1.657 -2.370 2.054 1.00 0.00 C ATOM 504 SG CYS A 32 -1.993 -2.920 3.758 1.00 0.00 S ATOM 0 H CYS A 32 -0.608 -0.941 0.095 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.799 -0.551 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.348 -2.876 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.652 -2.686 1.776 1.00 0.00 H new ATOM 509 N GLU A 33 -1.285 0.001 4.040 1.00 0.00 N ATOM 510 CA GLU A 33 -0.507 0.691 5.065 1.00 0.00 C ATOM 511 C GLU A 33 0.901 0.113 5.171 1.00 0.00 C ATOM 512 O GLU A 33 1.852 0.826 5.496 1.00 0.00 O ATOM 513 CB GLU A 33 -1.212 0.595 6.420 1.00 0.00 C ATOM 514 CG GLU A 33 -0.749 1.642 7.421 1.00 0.00 C ATOM 515 CD GLU A 33 -0.374 1.044 8.762 1.00 0.00 C ATOM 516 OE1 GLU A 33 0.742 0.493 8.874 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.194 1.125 9.699 1.00 0.00 O ATOM 0 H GLU A 33 -2.175 -0.372 4.369 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.426 1.739 4.775 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.287 0.698 6.269 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.043 -0.397 6.839 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.110 2.175 7.012 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.541 2.377 7.564 1.00 0.00 H new ATOM 524 N ASN A 34 1.030 -1.181 4.895 1.00 0.00 N ATOM 525 CA ASN A 34 2.323 -1.852 4.962 1.00 0.00 C ATOM 526 C ASN A 34 3.039 -1.790 3.616 1.00 0.00 C ATOM 527 O ASN A 34 2.404 -1.824 2.562 1.00 0.00 O ATOM 528 CB ASN A 34 2.142 -3.309 5.390 1.00 0.00 C ATOM 529 CG ASN A 34 3.278 -3.799 6.266 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.396 -4.009 5.795 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.994 -3.988 7.550 1.00 0.00 N ATOM 0 H ASN A 34 0.255 -1.786 4.623 1.00 0.00 H new ATOM 0 HA ASN A 34 2.935 -1.336 5.702 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.200 -3.412 5.929 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.072 -3.939 4.503 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.717 -4.320 8.189 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.053 -3.801 7.897 1.00 0.00 H new ATOM 538 N ARG A 35 4.365 -1.699 3.659 1.00 0.00 N ATOM 539 CA ARG A 35 5.167 -1.633 2.443 1.00 0.00 C ATOM 540 C ARG A 35 5.573 -3.029 1.967 1.00 0.00 C ATOM 541 O ARG A 35 6.427 -3.169 1.093 1.00 0.00 O ATOM 542 CB ARG A 35 6.415 -0.777 2.678 1.00 0.00 C ATOM 543 CG ARG A 35 6.583 0.342 1.662 1.00 0.00 C ATOM 544 CD ARG A 35 8.016 0.434 1.161 1.00 0.00 C ATOM 545 NE ARG A 35 8.763 1.498 1.829 1.00 0.00 N ATOM 546 CZ ARG A 35 10.086 1.627 1.768 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.812 0.760 1.072 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.685 2.623 2.406 1.00 0.00 N ATOM 0 H ARG A 35 4.906 -1.669 4.523 1.00 0.00 H new ATOM 0 HA ARG A 35 4.557 -1.174 1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.367 -0.345 3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.296 -1.418 2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.913 0.173 0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.293 1.291 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.519 -0.519 1.324 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.013 0.613 0.086 1.00 0.00 H new ATOM 0 HE ARG A 35 8.239 2.182 2.374 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.356 -0.009 0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.826 0.863 1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.132 3.290 2.944 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.699 2.722 2.359 1.00 0.00 H new ATOM 562 N ASN A 36 4.958 -4.059 2.545 1.00 0.00 N ATOM 563 CA ASN A 36 5.262 -5.436 2.171 1.00 0.00 C ATOM 564 C ASN A 36 3.989 -6.205 1.823 1.00 0.00 C ATOM 565 O ASN A 36 4.047 -7.299 1.260 1.00 0.00 O ATOM 566 CB ASN A 36 6.001 -6.144 3.307 1.00 0.00 C ATOM 567 CG ASN A 36 6.960 -7.204 2.802 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.807 -8.389 3.099 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.956 -6.781 2.032 1.00 0.00 N ATOM 0 H ASN A 36 4.249 -3.965 3.272 1.00 0.00 H new ATOM 0 HA ASN A 36 5.901 -5.410 1.288 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.553 -5.408 3.892 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.275 -6.605 3.977 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.633 -7.448 1.661 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.044 -5.789 1.811 1.00 0.00 H new ATOM 576 N GLN A 37 2.841 -5.628 2.163 1.00 0.00 N ATOM 577 CA GLN A 37 1.556 -6.253 1.891 1.00 0.00 C ATOM 578 C GLN A 37 0.856 -5.557 0.728 1.00 0.00 C ATOM 579 O GLN A 37 0.944 -4.338 0.578 1.00 0.00 O ATOM 580 CB GLN A 37 0.685 -6.201 3.146 1.00 0.00 C ATOM 581 CG GLN A 37 -0.056 -7.496 3.425 1.00 0.00 C ATOM 582 CD GLN A 37 -0.675 -7.528 4.810 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.845 -6.491 5.450 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.013 -8.724 5.279 1.00 0.00 N ATOM 0 H GLN A 37 2.777 -4.723 2.630 1.00 0.00 H new ATOM 0 HA GLN A 37 1.720 -7.294 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.312 -5.959 4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.039 -5.393 3.043 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.839 -7.631 2.678 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.633 -8.334 3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.854 -9.557 4.713 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.432 -8.809 6.205 1.00 0.00 H new ATOM 593 N LYS A 38 0.168 -6.340 -0.096 1.00 0.00 N ATOM 594 CA LYS A 38 -0.541 -5.795 -1.252 1.00 0.00 C ATOM 595 C LYS A 38 -2.025 -5.636 -0.966 1.00 0.00 C ATOM 596 O LYS A 38 -2.558 -6.214 -0.017 1.00 0.00 O ATOM 597 CB LYS A 38 -0.359 -6.690 -2.482 1.00 0.00 C ATOM 598 CG LYS A 38 -0.191 -8.165 -2.158 1.00 0.00 C ATOM 599 CD LYS A 38 -0.232 -9.019 -3.415 1.00 0.00 C ATOM 600 CE LYS A 38 -0.754 -10.416 -3.122 1.00 0.00 C ATOM 601 NZ LYS A 38 -1.206 -11.111 -4.359 1.00 0.00 N ATOM 0 H LYS A 38 0.085 -7.351 0.013 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.112 -4.814 -1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.222 -6.569 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.514 -6.350 -3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.757 -8.320 -1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.980 -8.481 -1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.867 -8.541 -4.160 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.768 -9.085 -3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.029 -11.003 -2.642 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.583 -10.353 -2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.378 -12.115 -4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.085 -10.673 -4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.471 -11.031 -5.091 1.00 0.00 H new ATOM 615 N CYS A 39 -2.686 -4.854 -1.810 1.00 0.00 N ATOM 616 CA CYS A 39 -4.114 -4.615 -1.675 1.00 0.00 C ATOM 617 C CYS A 39 -4.880 -5.327 -2.778 1.00 0.00 C ATOM 618 O CYS A 39 -5.076 -4.791 -3.868 1.00 0.00 O ATOM 619 CB CYS A 39 -4.410 -3.119 -1.713 1.00 0.00 C ATOM 620 SG CYS A 39 -6.177 -2.702 -1.567 1.00 0.00 S ATOM 0 H CYS A 39 -2.252 -4.373 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.438 -5.012 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.865 -2.632 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.028 -2.708 -2.647 1.00 0.00 H new ATOM 625 N CYS A 40 -5.305 -6.541 -2.478 1.00 0.00 N ATOM 626 CA CYS A 40 -6.051 -7.354 -3.430 1.00 0.00 C ATOM 627 C CYS A 40 -7.546 -7.298 -3.138 1.00 0.00 C ATOM 628 O CYS A 40 -7.963 -6.890 -2.053 1.00 0.00 O ATOM 629 CB CYS A 40 -5.571 -8.813 -3.410 1.00 0.00 C ATOM 630 SG CYS A 40 -4.605 -9.306 -1.941 1.00 0.00 S ATOM 0 H CYS A 40 -5.146 -6.991 -1.576 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.870 -6.943 -4.423 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.442 -9.464 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.964 -8.989 -4.298 1.00 0.00 H new ATOM 635 N GLU A 41 -8.349 -7.709 -4.115 1.00 0.00 N ATOM 636 CA GLU A 41 -9.800 -7.708 -3.967 1.00 0.00 C ATOM 637 C GLU A 41 -10.226 -8.561 -2.775 1.00 0.00 C ATOM 638 O GLU A 41 -10.723 -8.043 -1.775 1.00 0.00 O ATOM 639 CB GLU A 41 -10.463 -8.227 -5.244 1.00 0.00 C ATOM 640 CG GLU A 41 -11.970 -8.027 -5.272 1.00 0.00 C ATOM 641 CD GLU A 41 -12.579 -8.382 -6.614 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.083 -9.329 -7.259 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.553 -7.712 -7.019 1.00 0.00 O ATOM 0 H GLU A 41 -8.018 -8.047 -5.019 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.122 -6.682 -3.790 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.022 -7.722 -6.103 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.244 -9.289 -5.351 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.429 -8.639 -4.495 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.200 -6.988 -5.036 1.00 0.00 H new ATOM 650 N TYR A 42 -10.027 -9.870 -2.890 1.00 0.00 N ATOM 651 CA TYR A 42 -10.389 -10.795 -1.823 1.00 0.00 C ATOM 652 C TYR A 42 -9.171 -11.584 -1.352 1.00 0.00 C ATOM 653 O TYR A 42 -8.785 -12.545 -2.051 1.00 0.00 O ATOM 654 CB TYR A 42 -11.480 -11.753 -2.300 1.00 0.00 C ATOM 655 CG TYR A 42 -11.225 -12.324 -3.677 1.00 0.00 C ATOM 656 CD1 TYR A 42 -11.430 -11.556 -4.816 1.00 0.00 C ATOM 657 CD2 TYR A 42 -10.779 -13.630 -3.837 1.00 0.00 C ATOM 658 CE1 TYR A 42 -11.197 -12.073 -6.076 1.00 0.00 C ATOM 659 CE2 TYR A 42 -10.544 -14.153 -5.094 1.00 0.00 C ATOM 660 CZ TYR A 42 -10.755 -13.371 -6.210 1.00 0.00 C ATOM 661 OH TYR A 42 -10.522 -13.890 -7.462 1.00 0.00 O ATOM 662 OXT TYR A 42 -8.615 -11.235 -0.290 1.00 0.00 O ATOM 0 H TYR A 42 -9.617 -10.314 -3.712 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.769 -10.213 -0.983 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.569 -12.573 -1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.436 -11.229 -2.305 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.777 -10.538 -4.715 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.613 -14.246 -2.965 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -11.361 -11.462 -6.952 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.197 -15.170 -5.202 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.214 -14.817 -7.380 1.00 0.00 H new TER 672 TYR A 42